CID 135511227

4,5-dibenzyl-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C22H24N2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C22H24N2OS/c1-3-16(2)26-22-23-20(15-18-12-8-5-9-13-18)19(21(25)24-22)14-17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3,(H,23,24,25)
InChIKey
BBPFVQQQSSCKEW-UHFFFAOYSA-N
Compound name
4,5-dibenzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.16095 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16823 187.2
[M+Na]+ 387.15017 194.3
[M-H]- 363.15367 192.6
[M+NH4]+ 382.19477 196.7
[M+K]+ 403.12411 186.0
[M+H-H2O]+ 347.15821 177.0
[M+HCOO]- 409.15915 200.5
[M+CH3COO]- 423.17480 196.0
[M+Na-2H]- 385.13562 187.3
[M]+ 364.16040 188.9
[M]- 364.16150 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.